3-[(3R,4R,5R,8R,9R,10R,13S,14S,15R)-3,15-diacetyl-4,9,10-trimethyl-13-(4-methylpiperazine-1-carbonyl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanenitrile

C33H51N3O3 — CID 156597448

IUPAC3-[(3R,4R,5R,8R,9R,10R,13S,14S,15R)-3,15-diacetyl-4,9,10-trimethyl-13-(4-methylpiperazine-1-carbonyl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanenitrile
SMILESCC(=O)[C@@H]1CC[C@]2(C(=O)N3CCN(C)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@](C)(CCC#N)[C@H](C(C)=O)CC[C@]43C)[C@@H]12
InChIInChI=1S/C33H51N3O3/c1-22(37)24-10-14-33(29(39)36-20-18-35(6)19-21-36)16-15-31(4)26(28(24)33)8-9-27-30(3,12-7-17-34)25(23(2)38)11-13-32(27,31)5/h24-28H,7-16,18-21H2,1-6H3/t24-,25-,26+,27+,28+,30-,31+,32+,33-/m0/s1
InChIKeyOSRLIUUECXFYBI-KOCMLZTDSA-N
MW537.79 g/mol
LogP5.50
Rot. Bonds5

About 3-[(3R,4R,5R,8R,9R,10R,13S,14S,15R)-3,15-diacetyl-4,9,10-trimethyl-13-(4-methylpiperazine-1-carbonyl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanenitrile

3-[(3R,4R,5R,8R,9R,10R,13S,14S,15R)-3,15-diacetyl-4,9,10-trimethyl-13-(4-methylpiperazine-1-carbonyl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanenitrile (PubChem CID 156597448) has the molecular formula C33H51N3O3 and a molecular weight of 537.79 g/mol. Its IUPAC name is 3-[(3R,4R,5R,8R,9R,10R,13S,14S,15R)-3,15-diacetyl-4,9,10-trimethyl-13-(4-methylpiperazine-1-carbonyl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanenitrile.

Molecular Properties

Compound Name3-[(3R,4R,5R,8R,9R,10R,13S,14S,15R)-3,15-diacetyl-4,9,10-trimethyl-13-(4-methylpiperazine-1-carbonyl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanenitrile
PubChem CID156597448
Molecular FormulaC33H51N3O3
Molecular Weight537.79 g/mol
Exact Mass537.39
IUPAC Name3-[(3R,4R,5R,8R,9R,10R,13S,14S,15R)-3,15-diacetyl-4,9,10-trimethyl-13-(4-methylpiperazine-1-carbonyl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanenitrile
SMILESCC(=O)[C@@H]1CC[C@]2(C(=O)N3CCN(C)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@](C)(CCC#N)[C@H](C(C)=O)CC[C@]43C)[C@@H]12
InChIInChI=1S/C33H51N3O3/c1-22(37)24-10-14-33(29(39)36-20-18-35(6)19-21-36)16-15-31(4)26(28(24)33)8-9-27-30(3,12-7-17-34)25(23(2)38)11-13-32(27,31)5/h24-28H,7-16,18-21H2,1-6H3/t24-,25-,26+,27+,28+,30-,31+,32+,33-/m0/s1
InChIKeyOSRLIUUECXFYBI-KOCMLZTDSA-N
XLogP5.50
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.79
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[(3R,4R,5R,8R,9R,10R,13S,14S,15R)-3,15-diacetyl-4,9,10-trimethyl-13-(4-methylpiperazine-1-carbonyl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanenitrile with MolForge

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Related Compounds

1-piperazin-1-yl-3-[(3S,4S,5R,8R,9R,10R,13S,14R,15R)-4,9,10-trimethyl-13-(piperazine-1-carbonyl)-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propan-1-one
CID 162534133
methyl (9R)-4-(2-cyanoethyl)-4,9,10-trimethyl-15-propan-2-yl-3-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylate
CID 51013805
[(1R,3aS,5aR,5bR,8R,9S,11aR)-9-acetyloxy-5a,5b,8,11a-tetramethyl-3a-(4-methylpiperazine-1-carbonyl)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-8-yl]methyl acetate
CID 56651248
3-[(1S,2S,4aR,4bS,6aS,10aS,12aR)-1,4a,4b,9,9-pentamethyl-6a-(4-methylpiperazine-1-carbonyl)-2-prop-1-en-2-yl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]propanenitrile
CID 162395250
(3R,4R,5R,8R,9R,10R,13S,14S,15R)-4-(2-cyanoethyl)-N-cyclohexyl-4,9,10-trimethyl-3,15-bis[(E)-3-pyridin-3-ylprop-2-enoyl]-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxamide
CID 164888971
3-[(3S,4S,5R,8R,9R,10R,13S,14R,15R)-4,9,10-trimethyl-13-(5-methyl-1,3-oxazol-2-yl)-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanenitrile
CID 155927897
2-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(4-ethylpiperazine-1-carbonyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]acetic acid
CID 118037426
(3R,4R,5R,8R,9R,10R,13S,14S,15R)-4-(2-cyanoethyl)-4,9,10-trimethyl-3,15-bis[(E)-3-pyridin-3-ylprop-2-enoyl]-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carbonitrile
CID 156597556
4-[4-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]piperazin-1-yl]butanoic acid
CID 70676619
[(1R,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,9,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-piperidin-1-ylmethanone
CID 118042045
4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[4-(4-carboxybutyl)piperazine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 70676787
[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-3a-[4-(2-morpholin-4-ylethyl)piperazine-1-carbonyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate
CID 118037333

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4R,5R,8R,9R,10R,13S,14S,15R)-3,15-diacetyl-4,9,10-trimethyl-13-(4-methylpiperazine-1-carbonyl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanenitrile?
The IUPAC name of 3-[(3R,4R,5R,8R,9R,10R,13S,14S,15R)-3,15-diacetyl-4,9,10-trimethyl-13-(4-methylpiperazine-1-carbonyl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanenitrile (CID 156597448) is 3-[(3R,4R,5R,8R,9R,10R,13S,14S,15R)-3,15-diacetyl-4,9,10-trimethyl-13-(4-methylpiperazine-1-carbonyl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanenitrile.
What is the SMILES notation for 3-[(3R,4R,5R,8R,9R,10R,13S,14S,15R)-3,15-diacetyl-4,9,10-trimethyl-13-(4-methylpiperazine-1-carbonyl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanenitrile?
The canonical SMILES for 3-[(3R,4R,5R,8R,9R,10R,13S,14S,15R)-3,15-diacetyl-4,9,10-trimethyl-13-(4-methylpiperazine-1-carbonyl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanenitrile is CC(=O)[C@@H]1CC[C@]2(C(=O)N3CCN(C)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@](C)(CCC#N)[C@H](C(C)=O)CC[C@]43C)[C@@H]12.
What is the InChIKey of 3-[(3R,4R,5R,8R,9R,10R,13S,14S,15R)-3,15-diacetyl-4,9,10-trimethyl-13-(4-methylpiperazine-1-carbonyl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanenitrile?
The InChIKey is OSRLIUUECXFYBI-KOCMLZTDSA-N. The full InChI is InChI=1S/C33H51N3O3/c1-22(37)24-10-14-33(29(39)36-20-18-35(6)19-21-36)16-15-31(4)26(28(24)33)8-9-27-30(3,12-7-17-34)25(23(2)38)11-13-32(27,31)5/h24-28H,7-16,18-21H2,1-6H3/t24-,25-,26+,27+,28+,30-,31+,32+,33-/m0/s1.
What are the key properties of 3-[(3R,4R,5R,8R,9R,10R,13S,14S,15R)-3,15-diacetyl-4,9,10-trimethyl-13-(4-methylpiperazine-1-carbonyl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanenitrile?
3-[(3R,4R,5R,8R,9R,10R,13S,14S,15R)-3,15-diacetyl-4,9,10-trimethyl-13-(4-methylpiperazine-1-carbonyl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanenitrile has a molecular weight of 537.79 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4R,5R,8R,9R,10R,13S,14S,15R)-3,15-diacetyl-4,9,10-trimethyl-13-(4-methylpiperazine-1-carbonyl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanenitrile is sourced from PubChem (CID 156597448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).